1-methyl-5-[(4-methylphenyl)sulfonylmethyl]pyrazole-4-carboxylic acid

C13H14N2O4S — CID 116630442

IUPAC1-methyl-5-[(4-methylphenyl)sulfonylmethyl]pyrazole-4-carboxylic acid
SMILESCc1ccc(S(=O)(=O)Cc2c(C(=O)O)cnn2C)cc1
InChIInChI=1S/C13H14N2O4S/c1-9-3-5-10(6-4-9)20(18,19)8-12-11(13(16)17)7-14-15(12)2/h3-7H,8H2,1-2H3,(H,16,17)
InChIKeyQHTCVXCLVCCYLM-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.40
Rot. Bonds4

About 1-methyl-5-[(4-methylphenyl)sulfonylmethyl]pyrazole-4-carboxylic acid

1-methyl-5-[(4-methylphenyl)sulfonylmethyl]pyrazole-4-carboxylic acid (PubChem CID 116630442) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 1-methyl-5-[(4-methylphenyl)sulfonylmethyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-[(4-methylphenyl)sulfonylmethyl]pyrazole-4-carboxylic acid
PubChem CID116630442
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name1-methyl-5-[(4-methylphenyl)sulfonylmethyl]pyrazole-4-carboxylic acid
SMILESCc1ccc(S(=O)(=O)Cc2c(C(=O)O)cnn2C)cc1
InChIInChI=1S/C13H14N2O4S/c1-9-3-5-10(6-4-9)20(18,19)8-12-11(13(16)17)7-14-15(12)2/h3-7H,8H2,1-2H3,(H,16,17)
InChIKeyQHTCVXCLVCCYLM-UHFFFAOYSA-N
XLogP1.40
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(tert-butylsulfonylmethyl)-1-methylpyrazole-4-carboxylic acid
CID 116630464
1-methyl-5-[[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]methyl]pyrazole-4-carboxylic acid
CID 136574079
5-[(4-chlorophenyl)methylsulfonylmethyl]-1-methylpyrazole-4-carboxylic acid
CID 114790046
5-(2-methoxyethylsulfonylmethyl)-1-methylpyrazole-4-carboxylic acid
CID 116630467
5-ethyl-1-methylpyrazole-4-carboxylic acid;hydrochloride
CID 54594161
5-(benzenesulfonylmethyl)-1-methyl-4-nitropyrazole
CID 102396034
5-(aminomethyl)-1-methylpyrazole-4-carboxylic acid;hydrochloride
CID 75468759
1-methyl-5-[(4-methylpyrazol-1-yl)methyl]pyrazole-4-carboxylic acid
CID 116630240
2-[(4-methylphenyl)sulfonylmethyl]furan-3-carboxylic acid
CID 43477654
5-[(2,5-dimethylanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630697
1-[2-(4-methylphenyl)sulfonylethyl]pyrazole-4-carboxylic acid
CID 91343019
4-[(4-methylphenyl)methylsulfonyl]benzoic acid
CID 24705378

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[(4-methylphenyl)sulfonylmethyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-5-[(4-methylphenyl)sulfonylmethyl]pyrazole-4-carboxylic acid (CID 116630442) is 1-methyl-5-[(4-methylphenyl)sulfonylmethyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-5-[(4-methylphenyl)sulfonylmethyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-5-[(4-methylphenyl)sulfonylmethyl]pyrazole-4-carboxylic acid is Cc1ccc(S(=O)(=O)Cc2c(C(=O)O)cnn2C)cc1.
What is the InChIKey of 1-methyl-5-[(4-methylphenyl)sulfonylmethyl]pyrazole-4-carboxylic acid?
The InChIKey is QHTCVXCLVCCYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-9-3-5-10(6-4-9)20(18,19)8-12-11(13(16)17)7-14-15(12)2/h3-7H,8H2,1-2H3,(H,16,17).
What are the key properties of 1-methyl-5-[(4-methylphenyl)sulfonylmethyl]pyrazole-4-carboxylic acid?
1-methyl-5-[(4-methylphenyl)sulfonylmethyl]pyrazole-4-carboxylic acid has a molecular weight of 294.33 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[(4-methylphenyl)sulfonylmethyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 116630442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).